(2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 751141
• 分子式: C32H38N4O2S
• 平均质量: 542.73472
• 单一同位素质量: 542.27154748
• SMILES: c1(c(CN(C(=O)/C=C/c2sccc2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)/C=C/c1cccs1)CCC1=CCCCC1
• InChI: InChI=1S/C32H38N4O2S/c1-24-10-12-30-27(21-24)22-28(32(33-30)35-18-16-34(17-19-35)25(2)37)23-36(15-14-26-7-4-3-5-8-26)31(38)13-11-29-9-6-20-39-29/h6-7,9-13,20-22H,3-5,8,14-19,23H2,1-2H3/b13-11+
• InChIKey: PIOSBLOGEMZXAV-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.582333
• LogD (pH = 7.4): 5.9297924
• Log P: 5.9367604
• 摩尔折射率: 161.4769 cm^3
• 极化性: 61.79182 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.13
• LOG S: -7.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8